tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C20H25F2N5O4 — CID 137026162

IUPACtert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N4CC(F)(F)C4)cnn23)CC1
InChIInChI=1S/C20H25F2N5O4/c1-19(2,3)31-18(30)25-6-4-12(5-7-25)14-8-15(28)24-16-13(9-23-27(14)16)17(29)26-10-20(21,22)11-26/h8-9,12H,4-7,10-11H2,1-3H3,(H,24,28)
InChIKeyQZWXJCAAJSLWRI-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137026162) has the molecular formula C20H25F2N5O4 and a molecular weight of 437.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137026162
Molecular FormulaC20H25F2N5O4
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Nametert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N4CC(F)(F)C4)cnn23)CC1
InChIInChI=1S/C20H25F2N5O4/c1-19(2,3)31-18(30)25-6-4-12(5-7-25)14-8-15(28)24-16-13(9-23-27(14)16)17(29)26-10-20(21,22)11-26/h8-9,12H,4-7,10-11H2,1-3H3,(H,24,28)
InChIKeyQZWXJCAAJSLWRI-UHFFFAOYSA-N
XLogP2.23
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10118930, Example 101
CID 137018280
US10118930, Example 354
CID 137018397
US10118930, Example 353
CID 137018542
US10118930, Example 355
CID 137018549
US10118930, Example 103
CID 137018571
US10118930, Example 463
CID 137018607
US10118930, Example 326
CID 137018650
US10118930, Example 362
CID 137018668
US10118930, Example 51
CID 137018245
US10118930, Example 83
CID 137018276
US10118930, Example 100
CID 137018279
US10118930, Example 98
CID 137018284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137026162) is tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N4CC(F)(F)C4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is QZWXJCAAJSLWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4/c1-19(2,3)31-18(30)25-6-4-12(5-7-25)14-8-15(28)24-16-13(9-23-27(14)16)17(29)26-10-20(21,22)11-26/h8-9,12H,4-7,10-11H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137026162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).